2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid

C12H20O2 — CID 99646802

IUPAC2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C[C@@H]2CC(=O)O
InChIInChI=1S/C12H20O2/c1-11(2)9-4-5-12(11,3)7-8(9)6-10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14)/t8-,9-,12+/m0/s1
InChIKeyGMGADCJXOUVOLE-HOTUBEGUSA-N
MW196.29 g/mol
LogP2.92
Rot. Bonds2

About 2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid

2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid (PubChem CID 99646802) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
PubChem CID99646802
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C[C@@H]2CC(=O)O
InChIInChI=1S/C12H20O2/c1-11(2)9-4-5-12(11,3)7-8(9)6-10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14)/t8-,9-,12+/m0/s1
InChIKeyGMGADCJXOUVOLE-HOTUBEGUSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(1S,2S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanol
CID 18389944
[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 7054470
2-(2-hydroxy-5,5-dimethylcyclohexyl)acetic acid
CID 82405792
2-[(1R,2S)-2-(carboxymethyl)cyclobutyl]acetic acid
CID 11401026
[(Z)-1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylideneamino]urea
CID 11897562
[(Z)-1-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylideneamino]urea
CID 7324857
[(Z)-1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethylideneamino]urea
CID 11897566
(NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine
CID 51405756
N-[1-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethylidene]hydroxylamine
CID 2750895
2-(3,3,4,4-tetramethylcyclopentyl)acetic acid
CID 135389559
2-(2-tert-butyl-2-methylcyclopropyl)acetic acid
CID 84653843
(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
CID 59503155

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?
The IUPAC name of 2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid (CID 99646802) is 2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid.
What is the SMILES notation for 2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?
The canonical SMILES for 2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid is CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?
The InChIKey is GMGADCJXOUVOLE-HOTUBEGUSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2)9-4-5-12(11,3)7-8(9)6-10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14)/t8-,9-,12+/m0/s1.
What are the key properties of 2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?
2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid has a molecular weight of 196.29 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid is sourced from PubChem (CID 99646802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).